Gaussian 09 GINC-KIMIK2069 CBGUSER 000284962 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 304.4702999999999 0 1 AuxInfo=1/0/N:14,15,11,12,9,10,13,16,17,18,1,2,3,8,4,5,6,7/E:(11,12,13)/CRV:1.3,2.3,7.3,8.3,15.1,17.1/rA:30ClClClO1OO1ONCCCCC3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s4s8s9;s11;s12s14;s5s6s10;s7s8;s1s2s3s17;s9;s10;s11;s11;s12;s12;s14;s15;s8;s17;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15501.inp" -scrdir="/scratch/" chk=000284962.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000284962 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 35 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 4 5 5 6 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 14 14 15 17 17 18 18 18 13 16 29 16 17 30 13 17 27 10 11 13 19 12 16 20 14 21 22 15 23 24 15 25 26 18 28 1.7597 1.7507 1.7487 1.2122 1.3823 0.9946 1.2052 1.4232 0.9841 1.4198 1.4578 1.021 1.5461 1.5417 1.5286 1.1246 1.5403 1.5178 1.1235 1.4988 1.1119 1.1135 1.4984 1.1134 1.1132 1.3357 1.0901 1.0897 1.5642 1.1233 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 16 17 13 13 17 10 10 10 11 11 13 9 9 9 12 12 16 9 9 9 14 14 21 10 10 10 15 15 23 4 4 8 11 11 15 12 12 14 5 5 6 7 7 7 8 8 18 1 1 1 2 2 3 5 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 29 30 17 27 27 11 13 19 13 19 19 12 16 20 16 20 20 14 21 22 21 22 22 15 23 24 23 24 24 8 9 9 15 25 25 14 26 26 6 10 10 8 18 28 18 28 28 2 3 17 3 17 17 112.5499 112.0462 120.3707 122.5435 115.8336 111.1405 110.6156 108.8301 109.7806 108.0725 108.3161 111.4841 111.0852 109.937 109.7749 108.6088 105.7639 113.722 108.9351 109.3929 109.165 109.2323 106.1139 112.9481 109.2057 109.5942 109.0389 109.8592 105.9508 119.1716 126.4233 114.4048 123.6782 114.6193 121.7025 123.3131 114.807 121.877 119.2155 110.5969 130.1013 105.1816 105.645 112.7277 109.6572 112.4216 110.8464 109.0033 108.657 108.161 109.3146 110.7099 110.9425 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 29 29 30 30 30 17 17 27 27 13 13 13 27 27 27 11 11 11 13 13 13 19 19 19 10 10 10 13 13 13 19 19 19 10 10 11 11 19 19 9 9 9 16 16 16 20 20 20 9 9 12 12 20 20 9 9 21 21 22 22 10 10 23 23 24 24 11 11 25 25 7 7 7 8 8 8 28 28 28 5 5 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 17 17 17 17 17 17 17 17 17 16 16 17 17 17 13 13 13 13 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 6 10 8 18 28 4 9 4 9 7 18 28 7 18 28 12 16 20 12 16 20 12 16 20 14 21 22 14 21 22 14 21 22 4 8 4 8 4 8 15 23 24 15 23 24 15 23 24 5 6 5 6 5 6 15 25 15 25 15 25 14 26 14 26 14 26 12 26 12 26 1 2 3 1 2 3 1 2 3 1.2833 178.2429 156.4175 -87.6087 33.5878 0.8394 -178.971 -165.8407 14.3489 -126.6155 120.2028 -3.5892 40.9234 -72.2584 163.9496 -56.2166 66.5648 -176.718 66.0003 -171.2183 -54.5011 -175.1162 -52.3348 64.3824 40.2036 -81.7919 162.6238 -82.4963 155.5082 39.9239 159.5568 37.5613 -78.0229 -120.2854 59.5089 2.7246 -177.4811 120.5201 -59.6856 43.7685 -77.7395 166.6089 -79.7601 158.732 43.0803 165.0462 43.5382 -72.1134 35.2358 -148.2339 158.9978 -24.4719 -84.0115 92.5188 -12.8752 167.1281 108.993 -71.0038 -135.3839 44.6193 -16.3182 164.2896 105.2839 -74.1083 -139.0111 41.5968 0.4144 179.7646 -179.589 -0.2388 64.1592 -176.4749 -54.9207 177.0404 -63.5937 57.9605 -58.25 61.1159 -177.3299 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 172 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 51132 LenC2= 9039 LenP2D= 28366. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.83D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00312 0.00444 0.00490 0.00506 0.00680 0.00701 0.01189 0.01267 0.01362 0.01729 0.01838 0.01924 0.03028 0.03487 0.03895 0.04119 0.04322 0.04674 0.04840 0.05203 0.05587 0.05714 0.05729 0.05793 0.05906 0.06398 0.08053 0.08647 0.09153 0.09285 0.09492 0.09590 0.09844 0.13455 0.15439 0.15727 0.15912 0.16003 0.16043 0.16341 0.17343 0.17542 0.18947 0.19714 0.20699 0.21946 0.22118 0.24563 0.25009 0.25218 0.25377 0.26041 0.26208 0.27327 0.27796 0.28166 0.28349 0.28859 0.29663 0.30328 0.30612 0.30993 0.31199 0.31463 0.31702 0.31915 0.32209 0.32268 0.32289 0.32397 0.32872 0.34816 0.34902 0.37319 0.41790 0.43357 0.44224 0.48558 0.48796 0.50557 0.55632 0.93130 1.01382 RFO step: Lambda=-1.29445973D-07. 1 2 3 0.00106162 0.00000106 0.00000000 0.00000078 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 3.55266 3.50407 3.51745 2.38216 2.66165 1.88117 2.35729 2.75213 1.87700 2.65489 2.71249 1.93327 2.96677 2.92421 2.90969 2.09204 2.92151 2.89049 2.09897 2.86639 2.09626 2.09060 2.86666 2.09663 2.08889 2.56344 2.07491 2.07369 2.96118 2.09644 1.90193 1.91548 2.12122 2.10041 2.04223 1.94133 1.92227 1.88060 1.94394 1.90189 1.87122 1.94800 1.95061 1.89973 1.93978 1.89619 1.82429 1.98329 1.90372 1.89780 1.91519 1.90212 1.85746 1.95432 1.90266 1.90443 1.91999 1.91741 1.86267 2.11945 2.17546 1.98828 2.16309 2.03100 2.08910 2.14894 2.04094 2.09329 2.11860 1.94513 2.21785 1.87697 1.92627 1.96464 1.94910 1.87731 1.87008 1.89410 1.89580 1.89184 1.91319 1.92256 1.94534 -0.00022 3.08461 3.06550 -1.08764 1.00081 -0.06945 3.06913 -2.99479 0.14379 -1.98654 2.18084 0.13367 0.94568 -1.17013 3.06588 -1.00015 1.18430 -3.09289 1.16383 -2.93490 -0.92891 -3.08365 -0.89920 1.10680 0.66579 -1.47696 2.78739 -1.48584 2.65459 0.63575 2.73655 0.59380 -1.42504 -2.00638 1.13834 0.15609 -2.98237 2.23526 -0.90321 0.80594 -1.32261 2.93246 -1.38452 2.77012 0.74199 2.90076 0.77221 -1.25591 0.73247 -2.46985 2.92148 -0.28085 -1.31939 1.76148 -0.17483 2.96248 1.96160 -1.18428 -2.29401 0.84329 -0.31331 2.83505 1.80529 -1.32954 -2.43236 0.71600 -0.01235 3.12228 3.13366 -0.01489 1.04313 3.11310 -1.04239 3.13007 -1.08315 1.04455 -1.10158 0.96838 3.09608 0.00008 -0.00005 -0.00008 0.00001 -0.00004 -0.00002 -0.00004 -0.00007 -0.00003 -0.00005 0.00004 0.00000 0.00003 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00007 -0.00001 0.00001 0.00002 -0.00004 0.00005 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00041 -0.00005 -0.00004 0.00006 -0.00010 -0.00004 -0.00003 -0.00023 -0.00006 -0.00007 0.00021 -0.00001 0.00009 0.00004 -0.00018 0.00005 0.00003 -0.00019 0.00003 -0.00007 0.00000 0.00001 -0.00010 -0.00001 0.00005 -0.00007 -0.00002 -0.00002 -0.00027 0.00001 0.00003 0.00025 0.00001 0.00023 -0.00008 0.00004 0.00004 -0.00022 0.00002 0.00000 0.00012 0.00012 -0.00015 -0.00015 0.00002 0.00004 0.00011 -0.00002 0.00003 0.00001 0.00005 -0.00005 -0.00003 0.00012 0.00012 -0.00011 -0.00001 -0.00006 -0.00008 -0.00010 -0.00005 0.00015 0.00002 -0.00004 0.00001 0.00009 -0.00008 0.00000 -0.00014 -0.00002 0.00015 -0.00005 -0.00003 -0.00007 0.00000 -0.00007 0.00022 -0.00016 -0.00014 -0.00005 -0.00013 0.00034 0.00013 0.00020 0.00003 0.00108 0.00102 0.00124 0.00096 0.00023 0.00008 -0.00065 -0.00059 -0.00052 -0.00074 0.00030 0.00037 0.00015 0.00034 0.00035 0.00031 0.00042 0.00043 0.00039 0.00046 0.00046 0.00043 0.00012 0.00004 0.00005 0.00003 -0.00005 -0.00004 -0.00013 -0.00021 -0.00020 -0.00012 0.00063 -0.00003 0.00072 0.00005 0.00081 -0.00065 -0.00081 -0.00072 -0.00056 -0.00072 -0.00063 -0.00074 -0.00089 -0.00080 0.00100 0.00080 0.00106 0.00086 0.00118 0.00098 -0.00024 -0.00038 -0.00017 -0.00031 -0.00021 -0.00035 0.00057 0.00066 0.00080 0.00089 0.00067 0.00076 -0.00013 -0.00022 0.00002 -0.00008 -0.00006 -0.00009 0.00007 -0.00014 -0.00017 -0.00001 -0.00010 -0.00013 0.00003 0.00031 -0.00016 -0.00018 0.00003 0.00000 -0.00001 0.00000 -0.00012 -0.00001 -0.00011 0.00001 0.00000 0.00008 -0.00006 -0.00004 -0.00003 -0.00007 0.00007 -0.00005 0.00003 0.00002 -0.00002 -0.00004 0.00001 0.00003 0.00001 0.00000 0.00002 -0.00015 -0.00001 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-0.00019 -0.00011 0.00003 0.00000 0.00008 0.00102 0.00089 0.00090 0.00099 0.00086 0.00087 0.00064 0.00050 0.00051 0.00004 0.00072 -0.00009 0.00060 0.00016 0.00085 -0.00092 -0.00120 -0.00111 -0.00076 -0.00104 -0.00095 -0.00109 -0.00137 -0.00128 0.00232 0.00245 0.00231 0.00244 0.00249 0.00262 -0.00089 -0.00124 -0.00083 -0.00118 -0.00077 -0.00111 0.00120 0.00136 0.00160 0.00177 0.00145 0.00162 -0.00031 -0.00048 0.00004 -0.00013 -0.00003 -0.00011 0.00020 -0.00012 -0.00020 0.00011 -0.00042 -0.00050 -0.00019 3.55337 3.50386 3.51722 2.38225 2.66154 1.88113 2.35725 2.75179 1.87693 2.65472 2.71272 1.93326 2.96694 2.92419 2.90947 2.09206 2.92147 2.89037 2.09895 2.86635 2.09629 2.09059 2.86652 2.09663 2.08896 2.56338 2.07489 2.07369 2.96076 2.09644 1.90201 1.91571 2.12112 2.10083 2.04212 1.94116 1.92237 1.88034 1.94397 1.90196 1.87146 1.94807 1.95043 1.89954 1.93982 1.89621 1.82453 1.98316 1.90375 1.89778 1.91535 1.90210 1.85744 1.95448 1.90289 1.90420 1.92000 1.91730 1.86259 2.11926 2.17546 1.98845 2.16304 2.03099 2.08914 2.14907 2.04075 2.09333 2.11846 1.94512 2.21800 1.87693 1.92637 1.96481 1.94893 1.87705 1.87026 1.89396 1.89569 1.89162 1.91318 1.92293 1.94543 -0.00023 3.08474 3.06622 -1.08709 1.00178 -0.06857 3.06935 -2.99505 0.14286 -1.98754 2.17985 0.13270 0.94586 -1.16994 3.06609 -1.00031 1.18412 -3.09299 1.16367 -2.93509 -0.92901 -3.08362 -0.89920 1.10688 0.66682 -1.47607 2.78829 -1.48485 2.65545 0.63662 2.73719 0.59431 -1.42452 -2.00634 1.13907 0.15601 -2.98177 2.23542 -0.90236 0.80502 -1.32381 2.93135 -1.38528 2.76907 0.74104 2.89967 0.77084 -1.25719 0.73480 -2.46740 2.92379 -0.27841 -1.31690 1.76409 -0.17572 2.96124 1.96077 -1.18546 -2.29478 0.84218 -0.31211 2.83642 1.80689 -1.32776 -2.43091 0.71762 -0.01266 3.12179 3.13370 -0.01502 1.04311 3.11299 -1.04219 3.12996 -1.08335 1.04466 -1.10200 0.96788 3.09589 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000018 0.004151 0.001062 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.912013e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 4 5 5 6 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 14 14 15 17 17 18 18 18 13 16 29 16 17 30 13 17 27 10 11 13 19 12 16 20 14 21 22 15 23 24 15 25 26 18 28 1.88 1.8543 1.8614 1.2606 1.4085 0.9955 1.2474 1.4564 0.9933 1.4049 1.4354 1.023 1.5699 1.5474 1.5397 1.1071 1.546 1.5296 1.1107 1.5168 1.1093 1.1063 1.517 1.1095 1.1054 1.3565 1.098 1.0973 1.567 1.1094 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 16 17 13 13 17 10 10 10 11 11 13 9 9 9 12 12 16 9 9 9 14 14 21 10 10 10 15 15 23 4 4 8 11 11 15 12 12 14 5 5 6 7 7 7 8 8 18 1 1 1 2 2 3 5 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 29 30 17 27 27 11 13 19 13 19 19 12 16 20 16 20 20 14 21 22 21 22 22 15 23 24 23 24 24 8 9 9 15 25 25 14 26 26 6 10 10 8 18 28 18 28 28 2 3 17 3 17 17 108.9727 109.7491 121.5372 120.3446 117.0109 111.2299 110.1381 107.7507 111.3794 108.9702 107.2133 111.6124 111.7618 108.8463 111.1412 108.6437 104.5243 113.6344 109.075 108.7357 109.7326 108.9832 106.4246 111.9741 109.0144 109.1156 110.0071 109.8595 106.723 121.4353 124.6445 113.9199 123.9357 116.3675 119.6964 123.125 116.937 119.9369 121.3866 111.4479 127.0736 107.5426 110.3673 112.5658 111.6752 107.5618 107.1477 108.5238 108.6216 108.3943 109.6177 110.1544 111.4596 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 29 29 30 30 30 17 17 27 27 13 13 13 27 27 27 11 11 11 13 13 13 19 19 19 10 10 10 13 13 13 19 19 19 10 10 11 11 19 19 9 9 9 16 16 16 20 20 20 9 9 12 12 20 20 9 9 21 21 22 22 10 10 23 23 24 24 11 11 25 25 7 7 7 8 8 8 28 28 5 5 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 17 17 17 17 17 17 17 17 16 16 17 17 17 13 13 13 13 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 6 10 8 18 28 4 9 4 9 7 18 28 7 18 28 12 16 20 12 16 20 12 16 20 14 21 22 14 21 22 14 21 22 4 8 4 8 4 8 15 23 24 15 23 24 15 23 24 5 6 5 6 5 6 15 25 15 25 15 25 14 26 14 26 14 26 12 26 12 26 1 2 3 1 2 3 1 2 -0.0128 176.7353 175.6401 -62.3173 57.3423 -3.9792 175.848 -171.5886 8.2386 -113.8203 124.953 7.6585 54.1832 -67.0434 175.662 -57.3045 67.8556 -177.2094 66.6824 -168.1575 -53.2225 -176.6802 -51.5201 63.4149 38.1471 -84.6234 159.7055 -85.1325 152.097 36.4258 156.7929 34.0224 -81.6487 -114.9569 65.2223 8.9434 -170.8774 128.0707 -51.7501 46.177 -75.7799 168.0173 -79.3272 158.716 42.5132 166.2011 44.2442 -71.9586 41.9676 -141.5121 167.3883 -16.0914 -75.5953 100.9251 -10.0167 169.7375 112.3914 -67.8543 -131.4371 48.3172 -17.9512 162.4365 103.4355 -76.1768 -139.3641 41.0236 -0.7078 178.8933 179.5456 -0.8533 59.7672 178.3675 -59.7245 179.3401 -62.0597 59.8484 -63.1159 55.4844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.4702999999999 AuxInfo=1/0/N:14,15,11,12,9,10,13,16,17,18,1,2,3,8,4,5,6,7/E:(11,12,13)/CRV:1.3,2.3,7.3,8.3,15.1,17.1/rA:30ClClClO1OO1ONCCCCC3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s4s8s9;s11;s12s14;s5s6s10;s7s8;s1s2s3s17;s9;s10;s11;s11;s12;s12;s14;s15;s8;s17;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.857902 0.000000 2.850160 2.854472 0.000000 5.061120 3.843881 5.064501 0.000000 8.382047 6.674905 6.410117 5.142528 0.000000 8.781762 6.514126 6.765768 5.843158 2.233662 0.000000 2.984783 3.953453 2.931490 3.803141 6.460929 7.546234 0.000000 4.005166 3.116965 3.058402 2.272232 4.545443 5.399876 2.288514 0.000000 6.368891 4.715194 5.165042 2.450815 2.694668 3.649139 4.623661 2.479072 0.000000 6.516062 4.434423 4.861722 3.502600 2.385512 2.472406 5.226319 2.990038 1.546051 0.000000 7.501168 5.713110 6.605710 2.811129 3.233979 3.966984 5.855872 3.804919 1.541678 2.546822 0.000000 6.567274 4.027835 5.274761 3.652454 3.695135 2.905897 5.917222 3.680339 2.550941 1.540342 2.989751 0.000000 5.036913 3.691136 4.379479 1.212217 4.124765 4.945747 3.447905 1.419777 1.528597 2.528060 2.511656 3.073635 0.000000 7.802699 5.616434 7.046325 3.289006 4.050392 3.946881 6.685676 4.528813 2.546079 2.870884 1.498844 2.495471 3.243841 0.000000 7.421819 4.925084 6.529892 3.644498 4.223178 3.508866 6.714260 4.487072 2.889091 2.533279 2.500160 1.498364 3.457843 1.335662 0.000000 7.933563 5.864942 6.004411 4.837134 1.382269 1.205152 6.467666 4.333823 2.526373 1.517840 3.076689 2.501698 3.869889 3.410900 3.194160 0.000000 2.694309 2.729195 2.731363 2.754965 5.999891 6.765978 1.423191 1.457797 3.846548 4.346244 5.008253 4.760148 2.496766 5.600563 5.507850 5.747360 0.000000 1.759699 1.750661 1.748725 3.883727 6.666978 7.027515 2.381814 2.471074 4.759067 4.780309 5.988672 4.922730 3.575725 6.315506 5.894482 6.180461 1.564242 0.000000 6.745054 5.443508 5.345104 3.149284 2.295845 3.903000 4.573418 2.740823 1.124571 2.185697 2.171890 3.513396 2.163723 3.463063 3.926808 2.706249 4.131001 5.167606 0.000000 5.882539 3.979205 3.902051 3.841120 2.807944 2.977123 4.664994 2.619086 2.199376 1.123545 3.520203 2.177044 2.737786 3.929535 3.470182 2.119621 3.901294 4.123552 2.555432 0.000000 8.450405 6.685913 7.328244 3.854868 2.775197 3.735021 6.602493 4.598204 2.173828 2.967218 1.111879 3.619793 3.432753 2.139398 3.143538 2.937345 5.893434 6.891348 2.352661 3.956274 0.000000 7.487119 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6.103296 4.025653 4.150534 3.831393 2.751448 3.017720 4.840212 2.662033 2.196596 1.110727 3.522772 2.172950 2.724175 3.930140 3.472285 2.103687 3.934644 4.226156 2.522020 0.000000 8.589048 6.930790 7.462999 3.892967 3.024959 3.803004 6.423009 4.569111 2.178762 3.015926 1.109292 3.696287 3.452349 2.160441 3.204302 3.033992 5.851046 6.970381 2.351146 3.975763 0.000000 7.596050 6.217899 7.089847 2.532438 4.339893 5.085589 5.534337 3.930769 2.172131 3.496041 1.106296 3.891983 2.609154 2.148577 3.295039 4.195321 4.931048 6.203619 2.644742 4.321383 1.774377 0.000000 6.048378 3.321995 5.111397 3.255489 4.587680 3.910959 5.583250 3.386581 2.942327 2.176867 3.589889 1.109489 2.888884 3.144227 2.164219 3.460023 4.253536 4.403037 3.913107 2.396952 4.440192 4.233676 0.000000 7.588624 4.805353 6.118775 4.715732 4.021899 2.543017 6.941316 4.644030 3.519235 2.175144 3.960653 1.105391 4.141108 3.331798 2.159258 2.641848 5.735372 5.839318 4.324524 2.576640 4.450346 4.900982 1.777259 0.000000 9.002015 6.927205 8.452430 3.999308 5.084231 4.688010 7.544808 5.569930 3.551317 3.967535 2.232874 3.520926 4.214772 1.097994 2.126376 4.380249 6.600122 7.533621 4.370312 5.026852 2.635014 2.506698 4.087583 4.220989 0.000000 8.492093 5.844510 7.772037 4.466527 5.296364 4.016830 7.759522 5.550476 4.010575 3.522542 3.528259 2.239104 4.501187 2.128389 1.097350 4.075441 6.518618 6.958299 5.031470 4.375172 4.131881 4.185782 2.699308 2.492683 2.448136 0.000000 4.541763 3.669093 2.889515 3.235329 3.973480 5.149881 2.597801 1.023042 2.604465 2.936305 4.103862 3.980807 2.114855 5.015227 4.974986 4.009149 2.107319 2.839053 2.455760 2.322119 4.665551 4.385825 3.760258 4.698788 6.029046 5.963372 0.000000 2.963556 2.911808 3.797961 2.315343 6.481013 7.231315 2.142841 2.062052 4.035637 4.744979 4.955602 4.985617 2.513363 5.517556 5.528972 6.195613 1.109390 2.170552 4.415647 4.492173 5.899275 4.703695 4.260710 5.906257 6.270342 6.277830 2.977598 0.000000 9.373727 7.616987 7.134623 6.250008 0.995473 2.385002 7.322038 5.492791 3.767613 3.292382 4.195963 4.496801 5.190273 4.869975 4.998188 1.971421 6.902009 7.543771 3.326018 3.602164 3.609275 5.117535 5.388239 4.565950 5.641658 5.847244 4.909688 7.474339 0.000000 2.651085 4.384832 3.520145 4.378410 7.380059 8.623358 0.993268 3.201194 5.479688 6.238393 6.590719 6.886833 4.201927 7.490477 7.609390 7.477636 2.021182 2.686862 5.386994 5.730616 7.316295 6.301418 6.274392 7.728681 8.286100 8.469894 3.540901 2.410003 8.313270 0.000000 0.5516625 0.1676968 0.1609689 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 220 220 220 220 220 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 51132 LenC2= 8958 LenP2D= 28024. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 2.11D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 219 219 220 220 220 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -2122.48354821995 -2114.94418080702 7.539367412927 -2122.20047886635 -7.256298059323 -2122.81944643288 -0.618967566537 -2122.78911700609 0.030329426795 -2122.86840445835 -0.079287452262 -2122.88333466651 -0.014930208156 -2122.88560335036 -0.002268683847 -2122.88571616563 -0.000112815278 -2122.88572932866 -0.000013163028 -2122.88573194341 -0.000002614745 -2122.88606335741 -0.000331414004 -2122.88606429501 -0.000000937594 -2122.88606413586 0.000000159146 -2122.88606436848 -0.000000232622 -2122.88606438361 -0.000000015126 -2122.88606438513 -0.000000001517 -2122.88606438525 -0.000000000126 -2122.88606438526 -0.000000000006 -2122.88606438523 0.000000000029 -2122.88606439 20 2.116780793273e+03 -8.713764402924e+03 2.626278221679e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956349. IVT= 177298 IEndB= 177298 NGot= 402653184 MDV= 61701216 LenX= 61701216 LenY= 61648791 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.56011758e-01 -2.07899736e-01 9.32718704e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 17 17 17 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.049573279 0.023356870 -0.008630587 0.033735933 0.013282486 -0.039274688 -0.002001629 -0.054322454 0.009644077 0.001569876 0.071827860 -0.012631306 -0.006203151 0.000780523 0.029923911 0.043507390 -0.027010313 -0.048834839 -0.012007284 -0.000719196 0.024306371 0.003202513 0.014491068 -0.005047990 -0.001533021 0.002169043 0.015091543 -0.004174806 -0.006286393 -0.007736661 0.000617182 0.001110205 0.013160093 -0.009161821 -0.008211765 -0.009756354 -0.013369587 -0.067799882 0.010829527 0.005533107 0.011535111 0.012827876 0.000198127 -0.006434106 -0.016542227 -0.032560307 0.017149436 0.031362958 0.011583717 -0.008266711 0.001354134 0.014215912 0.020982542 0.021355747 -0.000861751 0.003993286 -0.010332867 0.007141391 0.004361883 0.001100255 -0.001427142 0.000873977 0.000174661 0.000576306 -0.004211238 -0.002043748 0.001472487 -0.001701734 0.000913355 -0.001859916 0.002173124 0.003459866 0.004159461 0.003575196 -0.003469205 0.003585936 0.004427178 -0.003048385 0.000694080 -0.000916240 -0.000136396 0.006884544 -0.012254690 -0.003194692 -0.000206359 0.000074920 -0.004912077 -0.003737911 0.001970013 0.000087646 0.071827860 0.018784595 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2122.91755796569 -2122.91757240487 -0.000014439174 -2122.91757188370 0.000000521170 -2122.91757257867 -0.000000694977 -2122.91757259836 -0.000000019681 -2122.91757261118 -0.000000012827 -2122.91757261198 -0.000000000794 -2122.91757261197 0.000000000005 -2122.91757261203 -0.000000000059 -2122.91757261 9 2.115624909452e+03 -8.615114255559e+03 2.577473822084e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956349. IVT= 177298 IEndB= 177298 NGot= 402653184 MDV= 61701216 LenX= 61701216 LenY= 61648791 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.743312 -100.740827 -100.740637 -18.823387 -18.800368 -18.779638 -18.758321 -14.053687 -10.094643 -10.049676 -10.039466 -10.024557 -9.946014 -9.936165 -9.907632 -9.905845 -9.898100 -9.897311 -9.221966 -9.219455 -9.219255 -7.048218 -7.045950 -7.045873 -7.034031 -7.033547 -7.031380 -7.030925 -7.030881 -7.030811 -1.028927 -0.989441 -0.967913 -0.948928 -0.880378 -0.859474 -0.783832 -0.781850 -0.780900 -0.706633 -0.698410 -0.678914 -0.623122 -0.593452 -0.569954 -0.560531 -0.547178 -0.507806 -0.495357 -0.478823 -0.462293 -0.461920 -0.450538 -0.434936 -0.431759 -0.420699 -0.415688 -0.400058 -0.382981 -0.375495 -0.369374 -0.363681 -0.355649 -0.349219 -0.339173 -0.337255 -0.333470 -0.323388 -0.320916 -0.310338 -0.298850 -0.296886 -0.295087 -0.288893 -0.284234 -0.282396 -0.266244 -0.252964 -0.247446 -0.224591 -0.209442 -0.109212 -0.072179 -0.064011 -0.059383 -0.044422 -0.011052 0.024115 0.032960 0.045877 0.085827 0.089873 0.104445 0.111119 0.118810 0.120311 0.122288 0.133508 0.136746 0.144916 0.150048 0.155953 0.158826 0.181318 0.183937 0.190864 0.200211 0.210965 0.220742 0.230286 0.246586 0.269409 0.275624 0.279677 0.290903 0.293749 0.308396 0.315960 0.321210 0.327684 0.336329 0.343738 0.350894 0.359583 0.368442 0.380262 0.389040 0.399574 0.412228 0.419751 0.422712 0.431428 0.446044 0.454516 0.470768 0.481699 0.490466 0.499536 0.509515 0.534453 0.540117 0.550049 0.561274 0.570341 0.579686 0.582107 0.604927 0.615402 0.622182 0.629725 0.649083 0.665930 0.676124 0.683829 0.691527 0.712589 0.714604 0.733006 0.751401 0.757407 0.770829 0.781230 0.802237 0.806574 0.816683 0.838661 0.842641 0.845215 0.868260 0.874033 0.897396 0.909417 0.925188 0.927493 0.932972 0.976197 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6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74387 1.22396 0.97495 1.01106 1.09369 0.91235 1.78481 1.79936 1.80233 0.22908 0.22754 0.22724 0.69112 0.88082 0.91897 0.58597 0.86224 0.93904 0.74388 1.22396 0.97497 1.01096 1.09756 0.90323 1.79651 1.80281 1.78712 0.22769 0.22704 0.22874 0.84505 0.92719 0.72248 0.79623 0.92497 0.63192 0.74387 1.22396 0.97490 1.01113 1.09451 0.90993 1.80267 1.78159 1.80227 0.22721 0.22940 0.22713 0.92368 0.64949 0.91978 0.93436 0.51926 0.91751 1.13252 0.85916 0.97540 0.85792 1.30973 1.04072 1.02633 0.44534 0.21706 0.36247 1.13236 0.85937 0.95254 0.89277 1.19322 1.17557 1.07600 0.42752 0.41616 0.30750 1.13255 0.85913 0.97934 0.84919 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0.19148 0.50913 0.21098 0.51029 0.23590 0.51035 0.26447 0.50704 0.25027 0.50891 0.25658 0.50825 0.25095 0.51538 0.27987 0.51533 0.27715 0.48814 0.18022 0.50004 0.19916 0.47149 0.14437 0.47903 0.16103 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl Cl Cl O O O O N C C C C C C C C C C H H H H H H H H H H H H 0.091581 0.127695 0.107345 -0.226661 -0.433010 -0.209491 -0.387934 -0.345726 -0.266044 -0.207363 -0.470758 -0.458879 0.233052 -0.182319 -0.180988 0.153019 0.002700 -0.611915 0.279895 0.253813 0.225189 0.242691 0.234509 0.240802 0.204743 0.207522 0.331642 0.300801 0.384147 0.359942 0.00000 -3.25902738e-01 -4.90598080e-01 7.38430406e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8284 -1.2470 1.8769 2.4008 -125.2027 -128.8713 -124.6373 -1.8066 4.3936 -4.0653 1.0344 -2.6342 1.5998 -1.8066 4.3936 -4.0653 142.0632 -24.4725 116.1814 68.0426 51.7710 85.2495 97.3587 -3.1250 61.9802 -21.9938 -6303.9620 -1329.6832 -1237.5362 52.0074 -439.7894 86.7905 -27.8028 -454.7191 -2.0369 -1224.0744 -1236.4169 -405.7693 -66.6857 -91.2564 0.8758 0 -2122.9175726 7.607E-9 3.894E-5 0.7690555,-1.9584726,1.189417,-1.3431322,3.2665173,-3.0224663 C01 [X(C10H12Cl3N1O4)] -0.3259027 -0.4905981 0.7384304 @ -0.000074298 0.000036452 -0.000005109 -0.000041221 -0.000016637 0.000035691 0.000002366 0.000075164 -0.000007537 -0.000023707 0.000017106 0.000003172 0.000024173 -0.000008776 -0.000036249 -0.000024415 0.000015533 0.000039267 0.000013575 0.000024247 -0.000073029 0.000096669 0.000019782 0.000045036 -0.000070292 0.000066220 0.000029907 0.000032152 -0.000053029 -0.000020712 0.000014026 0.000001128 -0.000017351 -0.000007747 0.000036964 0.000021119 0.000020329 -0.000062890 -0.000043654 0.000012132 -0.000016675 -0.000029795 -0.000010373 -0.000019743 0.000030292 0.000009111 -0.000011430 0.000010086 -0.000161781 0.000009423 0.000019219 0.000175558 -0.000078421 0.000039679 0.000012425 -0.000007911 -0.000006679 -0.000004137 0.000019007 0.000011653 0.000000937 -0.000003285 0.000002902 0.000007292 -0.000000657 -0.000004260 0.000007686 -0.000009623 -0.000021672 0.000006725 -0.000025987 0.000004839 -0.000006726 0.000000570 -0.000007596 -0.000019841 -0.000007943 -0.000018837 -0.000025808 -0.000001679 -0.000019198 0.000024038 -0.000011097 -0.000002661 -0.000014277 0.000014471 0.000006895 0.000025426 -0.000000285 0.000014582 304.4702999999999 AuxInfo=1/0/N:14,15,11,12,9,10,13,16,17,18,1,2,3,8,4,5,6,7/E:(11,12,13)/CRV:1.3,2.3,7.3,8.3,15.1,17.1/rA:30ClClClO1OO1ONCCCCC3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s4s8s9;s11;s12s14;s5s6s10;s7s8;s1s2s3s17;s9;s10;s11;s11;s12;s12;s14;s15;s8;s17;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000284962 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H12Cl3NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.4702999999999 0 1 AuxInfo=1/0/N:14,15,11,12,9,10,13,16,17,18,1,2,3,8,4,5,6,7/E:(11,12,13)/CRV:1.3,2.3,7.3,8.3,15.1,17.1/rA:30ClClClO1OO1ONCCCCC3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s4s8s9;s11;s12s14;s5s6s10;s7s8;s1s2s3s17;s9;s10;s11;s11;s12;s12;s14;s15;s8;s17;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16275.inp" -scrdir="/scratch/" chk=000284962-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000284962 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 35 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000312 0.000085 0.109034 0.030535 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.113852e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1799.0980080108 228 516 228 81 81 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.4702999999999 AuxInfo=1/0/N:14,15,11,12,9,10,13,16,17,18,1,2,3,8,4,5,6,7/E:(11,12,13)/CRV:1.3,2.3,7.3,8.3,15.1,17.1/rA:30ClClClO1OO1ONCCCCC3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s4s8s9;s11;s12s14;s5s6s10;s7s8;s1s2s3s17;s9;s10;s11;s11;s12;s12;s14;s15;s8;s17;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.031116 0.000000 3.038709 3.036537 0.000000 5.210094 4.000233 5.291262 0.000000 8.438845 6.718951 6.327823 5.285006 0.000000 9.083966 6.704198 7.061213 5.859032 2.317326 0.000000 3.115633 4.123665 3.173207 3.775975 6.390430 7.688648 0.000000 4.118095 3.181100 3.190108 2.325971 4.510958 5.470037 2.332710 0.000000 6.513222 4.868358 5.317459 2.483284 2.810954 3.686284 4.567461 2.469562 0.000000 6.766247 4.597248 5.128564 3.515758 2.428782 2.489211 5.334432 3.042544 1.569946 0.000000 7.692290 5.983868 6.808328 2.855601 3.431469 3.981989 5.742881 3.811469 1.547424 2.572675 0.000000 6.954645 4.338868 5.720111 3.629059 3.776053 2.893587 6.096648 3.781602 2.577358 1.545993 3.032341 0.000000 5.151852 3.807027 4.532021 1.260587 4.201944 4.983387 3.393094 1.404909 1.539739 2.549512 2.549992 3.104333 0.000000 8.163088 6.031680 7.418480 3.338765 4.215436 3.886177 6.705785 4.614207 2.564618 2.879988 1.516831 2.527918 3.321106 0.000000 7.860997 5.365006 6.998316 3.658634 4.354540 3.438744 6.845556 4.605942 2.917539 2.538978 2.537374 1.516972 3.528160 1.356514 0.000000 8.145663 6.006886 6.174310 4.883417 1.408485 1.247424 6.525026 4.355473 2.566118 1.529583 3.135231 2.536824 3.904004 3.439138 3.220980 0.000000 2.801608 2.809993 2.837998 2.818140 5.928060 6.837009 1.456366 1.435390 3.826337 4.397090 5.017554 4.896441 2.478644 5.726849 5.680732 5.760681 0.000000 1.879985 1.854271 1.861353 3.992496 6.615973 7.214243 2.482939 2.485417 4.824431 4.930132 6.118432 5.219634 3.620651 6.602237 6.248361 6.281620 1.566992 0.000000 6.756481 5.472445 5.314175 3.197377 2.382131 3.943925 4.419761 2.650455 1.107062 2.179468 2.175748 3.512590 2.145987 3.468216 3.934422 2.718298 4.012401 5.091333 0.000000 6.103295 4.025652 4.150533 3.831393 2.751448 3.017721 4.840211 2.662032 2.196596 1.110728 3.522772 2.172950 2.724174 3.930140 3.472285 2.103687 3.934644 4.226156 2.522020 0.000000 8.589048 6.930790 7.462999 3.892968 3.024960 3.803004 6.423009 4.569111 2.178763 3.015926 1.109293 3.696286 3.452349 2.160441 3.204303 3.033991 5.851046 6.970381 2.351146 3.975763 0.000000 7.596050 6.217899 7.089847 2.532439 4.339893 5.085589 5.534337 3.930770 2.172132 3.496041 1.106296 3.891983 2.609155 2.148577 3.295039 4.195321 4.931048 6.203620 2.644743 4.321383 1.774377 0.000000 6.048378 3.321994 5.111397 3.255489 4.587680 3.910959 5.583250 3.386581 2.942328 2.176867 3.589889 1.109490 2.888884 3.144228 2.164219 3.460024 4.253537 4.403036 3.913107 2.396951 4.440193 4.233677 0.000000 7.588624 4.805353 6.118775 4.715732 4.021898 2.543018 6.941315 4.644030 3.519234 2.175144 3.960653 1.105391 4.141108 3.331799 2.159258 2.641848 5.735372 5.839318 4.324523 2.576640 4.450346 4.900982 1.777258 0.000000 9.002015 6.927205 8.452430 3.999308 5.084231 4.688010 7.544808 5.569930 3.551317 3.967535 2.232874 3.520927 4.214772 1.097993 2.126376 4.380249 6.600123 7.533621 4.370312 5.026852 2.635015 2.506698 4.087584 4.220989 0.000000 8.492093 5.844509 7.772037 4.466527 5.296363 4.016830 7.759522 5.550475 4.010575 3.522541 3.528258 2.239104 4.501187 2.128388 1.097349 4.075441 6.518618 6.958299 5.031469 4.375172 4.131881 4.185781 2.699309 2.492683 2.448136 0.000000 4.541763 3.669093 2.889515 3.235329 3.973479 5.149880 2.597801 1.023042 2.604464 2.936305 4.103862 3.980807 2.114855 5.015228 4.974986 4.009149 2.107319 2.839053 2.455760 2.322119 4.665551 4.385825 3.760258 4.698788 6.029046 5.963371 0.000000 2.963555 2.911808 3.797961 2.315343 6.481012 7.231314 2.142841 2.062052 4.035637 4.744979 4.955601 4.985617 2.513362 5.517556 5.528971 6.195613 1.109390 2.170552 4.415647 4.492173 5.899274 4.703695 4.260709 5.906256 6.270341 6.277829 2.977598 0.000000 9.373727 7.616987 7.134623 6.250008 0.995474 2.385001 7.322037 5.492791 3.767613 3.292382 4.195964 4.496801 5.190273 4.869975 4.998188 1.971420 6.902010 7.543772 3.326017 3.602165 3.609275 5.117535 5.388239 4.565950 5.641658 5.847244 4.909688 7.474339 0.000000 2.651086 4.384832 3.520144 4.378410 7.380059 8.623357 0.993268 3.201194 5.479687 6.238393 6.590718 6.886833 4.201926 7.490477 7.609389 7.477635 2.021181 2.686863 5.386994 5.730615 7.316295 6.301418 6.274392 7.728681 8.286100 8.469893 3.540900 2.410003 8.313270 0.000000 C10H12Cl3NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.4702999999999 AuxInfo=1/0/N:14,15,11,12,9,10,13,16,17,18,1,2,3,8,4,5,6,7/E:(11,12,13)/CRV:1.3,2.3,7.3,8.3,15.1,17.1/rA:30ClClClO1OO1ONCCCCC3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s4s8s9;s11;s12s14;s5s6s10;s7s8;s1s2s3s17;s9;s10;s11;s11;s12;s12;s14;s15;s8;s17;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5516625 0.1676968 0.1609689 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 51132 LenC2= 8958 LenP2D= 28024. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 2.11D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 219 219 219 219 219 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -2122.50105878703 -2109.46451306804 13.036545718989 -2121.99894933957 -12.534436271530 -2122.84943984025 -0.850490500686 -2122.87318061612 -0.023740775869 -2122.91234873154 -0.039168115421 -2122.91675471476 -0.004405983214 -2122.91729369409 -0.000538979336 -2122.91740270847 -0.000109014376 -2122.91741084268 -0.000008134208 -2122.91747806533 -0.000067222652 -2122.91747841556 -0.000000350235 -2122.91747827812 0.000000137444 -2122.91747907775 -0.000000799630 -2122.91747919319 -0.000000115442 -2122.91747919735 -0.000000004154 -2122.91747919766 -0.000000000316 -2122.91747919772 -0.000000000056 -2122.91747919776 -0.000000000046 -2122.91747920 19 2.115625293128e+03 -8.615115213303e+03 2.577474432966e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956721. IVT= 177670 IEndB= 177670 NGot= 402653184 MDV= 61700844 LenX= 61700844 LenY= 61648419 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346788141. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.28D-14 1.08D-09 XBig12= 2.10D+02 6.92D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.28D-14 1.08D-09 XBig12= 9.10D+01 2.71D+00. 90 vectors produced by pass 2 Test12= 1.28D-14 1.08D-09 XBig12= 4.19D-01 7.77D-02. 90 vectors produced by pass 3 Test12= 1.28D-14 1.08D-09 XBig12= 6.76D-04 2.83D-03. 77 vectors produced by pass 4 Test12= 1.28D-14 1.08D-09 XBig12= 1.76D-07 4.53D-05. 12 vectors produced by pass 5 Test12= 1.28D-14 1.08D-09 XBig12= 1.85D-11 5.07D-07. 3 vectors produced by pass 6 Test12= 1.28D-14 1.08D-09 XBig12= 3.00D-15 5.55D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 452 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.084 0.900 139.644 7.916 -2.312 139.312 267.949 3.889 267.562 23.703 -5.333 276.157 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2109.700S 2018-03-29T06:52:08.000+02:00 -100.74330 -100.74082 -100.74059 -18.82339 -18.80036 -18.77964 -18.75832 -14.05368 -10.09464 -10.04967 -10.03946 -10.02456 -9.94601 -9.93616 -9.90765 -9.90585 -9.89812 -9.89734 -9.22195 -9.21945 -9.21921 -7.04821 -7.04595 -7.04583 -7.03402 -7.03354 -7.03138 -7.03088 -7.03088 -7.03077 -1.02893 -0.98944 -0.96791 -0.94893 -0.88037 -0.85947 -0.78383 -0.78184 -0.78089 -0.70664 -0.69841 -0.67892 -0.62313 -0.59345 -0.56995 -0.56053 -0.54718 -0.50780 -0.49535 -0.47882 -0.46229 -0.46193 -0.45054 -0.43494 -0.43175 -0.42070 -0.41569 -0.40006 -0.38299 -0.37550 -0.36938 -0.36369 -0.35565 -0.34922 -0.33917 -0.33726 -0.33347 -0.32337 -0.32089 -0.31033 -0.29883 -0.29687 -0.29509 -0.28889 -0.28422 -0.28240 -0.26624 -0.25296 -0.24745 -0.22459 -0.20946 -0.10920 -0.07218 -0.06401 -0.05938 -0.04443 -0.01107 0.02411 0.03296 0.04588 0.08582 0.08987 0.10444 0.11113 0.11880 0.12030 0.12229 0.13351 0.13675 0.14490 0.15004 0.15594 0.15882 0.18132 0.18394 0.19087 0.20021 0.21094 0.22074 0.23027 0.24651 0.26939 0.27554 0.27969 0.29093 0.29375 0.30840 0.31597 0.32120 0.32768 0.33631 0.34376 0.35091 0.35960 0.36845 0.38026 0.38903 0.39960 0.41223 0.41972 0.42273 0.43143 0.44604 0.45451 0.47075 0.48169 0.49047 0.49949 0.50951 0.53448 0.54007 0.55003 0.56129 0.57034 0.57966 0.58211 0.60493 0.61541 0.62219 0.62973 0.64908 0.66598 0.67612 0.68390 0.69152 0.71264 0.71460 0.73300 0.75142 0.75740 0.77084 0.78121 0.80221 0.80658 0.81665 0.83863 0.84262 0.84520 0.86826 0.87403 0.89738 0.90941 0.92517 0.92751 0.93290 0.97618 0.98414 0.99459 1.02031 1.03231 1.04455 1.06305 1.11820 1.13223 1.14015 1.14514 1.16014 1.18644 1.22854 1.26082 1.34517 1.39090 1.45460 1.48603 1.61462 1.65077 1.70268 1.70969 5.83399 5.83689 5.85071 5.86279 5.87811 5.88301 5.88396 5.89070 5.89813 8.54625 8.69470 8.70967 22.33975 22.38423 22.44546 22.48101 22.51633 22.59617 22.62045 22.65486 22.66786 22.72242 31.47913 41.45155 41.46945 41.52824 41.54514 217.42028 217.57674 217.59365 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl Cl Cl O O O O N C C C C C C C C C C H H H H H H H H H H H H 0.091538 0.127790 0.107355 -0.226592 -0.433002 -0.209459 -0.387996 -0.345624 -0.265927 -0.206861 -0.470732 -0.458992 0.232832 -0.182371 -0.181030 0.152819 0.002908 -0.612089 0.279879 0.253640 0.225173 0.242686 0.234482 0.240840 0.204760 0.207539 0.331598 0.300748 0.384144 0.359945 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl O O O O N C C C C C C C C C C 0.091538 0.127790 0.107355 -0.226592 -0.048859 -0.209459 -0.028051 -0.014027 0.013952 0.046779 -0.002873 0.016330 0.232832 0.022389 0.026509 0.152819 0.303656 -0.612089 0.00000 -1.78304594e-01 5.53751597e-01 -7.43866080e-01 1.77083833e+02 9.00002032e-01 1.39643584e+02 7.91569313e+00 -2.31214503e+00 1.39312209e+02 -7.0411 -1.8030 0.0021 0.0028 0.0035 14.9931 22.3036 28.3931 33.4499 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.0713 28.3881 33.3975 41.7697 52.3159 69.6936 96.9371 126.6575 153.6839 168.0375 176.3496 196.2665 220.1287 249.6979 266.0571 287.9576 298.9788 314.4042 330.2563 372.1118 374.5725 397.4480 432.2380 468.6608 493.4752 529.1341 548.7259 583.0600 603.9742 624.5801 635.8492 657.2262 697.5069 706.9201 728.1340 758.6347 804.6142 833.7603 880.7295 910.8486 918.8587 931.7571 970.0102 990.2087 997.6786 1004.2918 1014.8657 1049.6144 1066.8487 1088.4667 1125.3602 1141.4028 1175.3719 1197.7409 1211.2716 1242.6001 1248.2879 1257.2123 1291.4435 1311.2445 1320.9396 1336.1965 1342.1268 1353.2204 1354.4485 1383.8851 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